USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -102:sc= 0.037 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -1.8 (180deg=-3.51!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.658 USER MOD Single : A 16 ASN : amide:sc= -0.0169 X(o=-0.017,f=-0.24) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.119 K(o=-0.12,f=-1.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.082 USER MOD Single : A 44 SER OG : rot 40:sc= 1.1 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 31.635 -4.975 7.469 1.00 0.00 N ATOM 2 CA GLY A 1 30.515 -5.851 7.175 1.00 0.00 C ATOM 3 C GLY A 1 29.554 -5.245 6.172 1.00 0.00 C ATOM 4 O GLY A 1 29.432 -4.024 6.078 1.00 0.00 O ATOM 0 H1 GLY A 1 32.476 -5.301 6.951 1.00 0.00 H new ATOM 0 H2 GLY A 1 31.403 -4.004 7.176 1.00 0.00 H new ATOM 0 H3 GLY A 1 31.830 -4.991 8.490 1.00 0.00 H new ATOM 0 HA2 GLY A 1 30.890 -6.798 6.788 1.00 0.00 H new ATOM 0 HA3 GLY A 1 29.980 -6.074 8.098 1.00 0.00 H new ATOM 8 N SER A 2 28.870 -6.101 5.419 1.00 0.00 N ATOM 9 CA SER A 2 27.918 -5.643 4.414 1.00 0.00 C ATOM 10 C SER A 2 26.499 -6.073 4.774 1.00 0.00 C ATOM 11 O SER A 2 26.284 -6.782 5.757 1.00 0.00 O ATOM 12 CB SER A 2 28.295 -6.193 3.036 1.00 0.00 C ATOM 13 OG SER A 2 27.811 -5.353 2.003 1.00 0.00 O ATOM 0 H SER A 2 28.958 -7.115 5.486 1.00 0.00 H new ATOM 0 HA SER A 2 27.953 -4.554 4.385 1.00 0.00 H new ATOM 0 HB2 SER A 2 29.379 -6.281 2.960 1.00 0.00 H new ATOM 0 HB3 SER A 2 27.885 -7.196 2.916 1.00 0.00 H new ATOM 0 HG SER A 2 28.066 -5.725 1.133 1.00 0.00 H new ATOM 19 N SER A 3 25.534 -5.638 3.970 1.00 0.00 N ATOM 20 CA SER A 3 24.135 -5.973 4.205 1.00 0.00 C ATOM 21 C SER A 3 23.256 -5.468 3.064 1.00 0.00 C ATOM 22 O SER A 3 23.204 -4.270 2.788 1.00 0.00 O ATOM 23 CB SER A 3 23.661 -5.375 5.531 1.00 0.00 C ATOM 24 OG SER A 3 22.567 -6.106 6.058 1.00 0.00 O ATOM 0 H SER A 3 25.696 -5.053 3.150 1.00 0.00 H new ATOM 0 HA SER A 3 24.051 -7.059 4.253 1.00 0.00 H new ATOM 0 HB2 SER A 3 24.482 -5.376 6.248 1.00 0.00 H new ATOM 0 HB3 SER A 3 23.369 -4.335 5.381 1.00 0.00 H new ATOM 0 HG SER A 3 22.284 -5.705 6.906 1.00 0.00 H new ATOM 30 N GLY A 4 22.567 -6.393 2.402 1.00 0.00 N ATOM 31 CA GLY A 4 21.700 -6.024 1.298 1.00 0.00 C ATOM 32 C GLY A 4 20.279 -5.744 1.746 1.00 0.00 C ATOM 33 O GLY A 4 20.049 -4.902 2.613 1.00 0.00 O ATOM 0 H GLY A 4 22.594 -7.391 2.611 1.00 0.00 H new ATOM 0 HA2 GLY A 4 22.103 -5.140 0.803 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.694 -6.827 0.561 1.00 0.00 H new ATOM 37 N SER A 5 19.323 -6.451 1.151 1.00 0.00 N ATOM 38 CA SER A 5 17.916 -6.270 1.490 1.00 0.00 C ATOM 39 C SER A 5 17.274 -7.600 1.871 1.00 0.00 C ATOM 40 O SER A 5 17.753 -8.666 1.486 1.00 0.00 O ATOM 41 CB SER A 5 17.163 -5.645 0.313 1.00 0.00 C ATOM 42 OG SER A 5 15.903 -5.142 0.724 1.00 0.00 O ATOM 0 H SER A 5 19.497 -7.154 0.432 1.00 0.00 H new ATOM 0 HA SER A 5 17.857 -5.599 2.347 1.00 0.00 H new ATOM 0 HB2 SER A 5 17.758 -4.839 -0.117 1.00 0.00 H new ATOM 0 HB3 SER A 5 17.023 -6.390 -0.470 1.00 0.00 H new ATOM 0 HG SER A 5 15.442 -4.746 -0.045 1.00 0.00 H new ATOM 48 N SER A 6 16.185 -7.528 2.630 1.00 0.00 N ATOM 49 CA SER A 6 15.478 -8.726 3.067 1.00 0.00 C ATOM 50 C SER A 6 14.066 -8.765 2.489 1.00 0.00 C ATOM 51 O SER A 6 13.311 -7.800 2.601 1.00 0.00 O ATOM 52 CB SER A 6 15.417 -8.779 4.595 1.00 0.00 C ATOM 53 OG SER A 6 14.559 -9.817 5.035 1.00 0.00 O ATOM 0 H SER A 6 15.773 -6.653 2.955 1.00 0.00 H new ATOM 0 HA SER A 6 16.026 -9.595 2.702 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.418 -8.935 4.997 1.00 0.00 H new ATOM 0 HB3 SER A 6 15.064 -7.823 4.981 1.00 0.00 H new ATOM 0 HG SER A 6 14.538 -9.831 6.015 1.00 0.00 H new ATOM 59 N GLY A 7 13.717 -9.888 1.870 1.00 0.00 N ATOM 60 CA GLY A 7 12.398 -10.033 1.284 1.00 0.00 C ATOM 61 C GLY A 7 12.393 -10.968 0.090 1.00 0.00 C ATOM 62 O GLY A 7 11.773 -10.679 -0.933 1.00 0.00 O ATOM 0 H GLY A 7 14.325 -10.700 1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.708 -10.409 2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.031 -9.054 0.976 1.00 0.00 H new ATOM 66 N THR A 8 13.089 -12.094 0.220 1.00 0.00 N ATOM 67 CA THR A 8 13.165 -13.073 -0.857 1.00 0.00 C ATOM 68 C THR A 8 13.707 -12.444 -2.135 1.00 0.00 C ATOM 69 O THR A 8 13.151 -12.633 -3.216 1.00 0.00 O ATOM 70 CB THR A 8 11.787 -13.695 -1.149 1.00 0.00 C ATOM 71 OG1 THR A 8 11.087 -13.934 0.077 1.00 0.00 O ATOM 72 CG2 THR A 8 11.934 -15.000 -1.917 1.00 0.00 C ATOM 0 H THR A 8 13.608 -12.350 1.060 1.00 0.00 H new ATOM 0 HA THR A 8 13.846 -13.856 -0.524 1.00 0.00 H new ATOM 0 HB THR A 8 11.219 -12.994 -1.760 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.211 -14.328 -0.118 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.947 -15.421 -2.112 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.441 -14.810 -2.863 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.519 -15.705 -1.327 1.00 0.00 H new ATOM 80 N GLY A 9 14.798 -11.695 -2.004 1.00 0.00 N ATOM 81 CA GLY A 9 15.397 -11.049 -3.158 1.00 0.00 C ATOM 82 C GLY A 9 14.569 -9.887 -3.667 1.00 0.00 C ATOM 83 O GLY A 9 14.069 -9.082 -2.882 1.00 0.00 O ATOM 0 H GLY A 9 15.277 -11.524 -1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.393 -10.693 -2.895 1.00 0.00 H new ATOM 0 HA3 GLY A 9 15.520 -11.781 -3.957 1.00 0.00 H new ATOM 87 N GLU A 10 14.425 -9.797 -4.986 1.00 0.00 N ATOM 88 CA GLU A 10 13.654 -8.722 -5.598 1.00 0.00 C ATOM 89 C GLU A 10 12.213 -9.160 -5.848 1.00 0.00 C ATOM 90 O GLU A 10 11.954 -10.310 -6.202 1.00 0.00 O ATOM 91 CB GLU A 10 14.301 -8.286 -6.914 1.00 0.00 C ATOM 92 CG GLU A 10 15.503 -7.375 -6.728 1.00 0.00 C ATOM 93 CD GLU A 10 15.117 -5.987 -6.256 1.00 0.00 C ATOM 94 OE1 GLU A 10 14.316 -5.327 -6.950 1.00 0.00 O ATOM 95 OE2 GLU A 10 15.615 -5.561 -5.193 1.00 0.00 O ATOM 0 H GLU A 10 14.832 -10.455 -5.650 1.00 0.00 H new ATOM 0 HA GLU A 10 13.645 -7.878 -4.908 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.610 -9.172 -7.469 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.557 -7.772 -7.522 1.00 0.00 H new ATOM 0 HG2 GLU A 10 16.185 -7.823 -6.006 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.044 -7.296 -7.671 1.00 0.00 H new ATOM 102 N LYS A 11 11.279 -8.235 -5.659 1.00 0.00 N ATOM 103 CA LYS A 11 9.864 -8.523 -5.864 1.00 0.00 C ATOM 104 C LYS A 11 9.407 -8.053 -7.242 1.00 0.00 C ATOM 105 O LYS A 11 9.963 -7.121 -7.822 1.00 0.00 O ATOM 106 CB LYS A 11 9.023 -7.847 -4.779 1.00 0.00 C ATOM 107 CG LYS A 11 9.197 -8.464 -3.402 1.00 0.00 C ATOM 108 CD LYS A 11 7.943 -8.309 -2.558 1.00 0.00 C ATOM 109 CE LYS A 11 6.999 -9.487 -2.740 1.00 0.00 C ATOM 110 NZ LYS A 11 6.159 -9.717 -1.532 1.00 0.00 N ATOM 0 H LYS A 11 11.476 -7.279 -5.364 1.00 0.00 H new ATOM 0 HA LYS A 11 9.726 -9.603 -5.803 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.288 -6.791 -4.731 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.971 -7.899 -5.061 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.439 -9.522 -3.504 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.039 -7.992 -2.895 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.219 -8.222 -1.507 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.431 -7.386 -2.831 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.355 -9.307 -3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.577 -10.385 -2.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.831 -10.704 -1.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.721 -9.528 -0.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.338 -9.079 -1.554 1.00 0.00 H new ATOM 124 N PRO A 12 8.369 -8.713 -7.778 1.00 0.00 N ATOM 125 CA PRO A 12 7.814 -8.379 -9.093 1.00 0.00 C ATOM 126 C PRO A 12 7.088 -7.038 -9.092 1.00 0.00 C ATOM 127 O PRO A 12 7.157 -6.283 -10.062 1.00 0.00 O ATOM 128 CB PRO A 12 6.829 -9.519 -9.362 1.00 0.00 C ATOM 129 CG PRO A 12 6.444 -10.014 -8.011 1.00 0.00 C ATOM 130 CD PRO A 12 7.658 -9.834 -7.142 1.00 0.00 C ATOM 0 HA PRO A 12 8.592 -8.281 -9.851 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.959 -9.168 -9.918 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.290 -10.308 -9.956 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.596 -9.454 -7.617 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.144 -11.061 -8.050 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.385 -9.604 -6.112 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.271 -10.735 -7.116 1.00 0.00 H new ATOM 138 N TYR A 13 6.393 -6.747 -7.998 1.00 0.00 N ATOM 139 CA TYR A 13 5.653 -5.497 -7.872 1.00 0.00 C ATOM 140 C TYR A 13 6.160 -4.681 -6.687 1.00 0.00 C ATOM 141 O TYR A 13 6.357 -5.210 -5.593 1.00 0.00 O ATOM 142 CB TYR A 13 4.158 -5.780 -7.708 1.00 0.00 C ATOM 143 CG TYR A 13 3.575 -6.617 -8.824 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.121 -6.028 -9.997 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.479 -7.998 -8.705 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.586 -6.790 -11.018 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.947 -8.768 -9.721 1.00 0.00 C ATOM 148 CZ TYR A 13 2.502 -8.159 -10.876 1.00 0.00 C ATOM 149 OH TYR A 13 1.972 -8.921 -11.892 1.00 0.00 O ATOM 0 H TYR A 13 6.327 -7.360 -7.185 1.00 0.00 H new ATOM 0 HA TYR A 13 5.809 -4.918 -8.782 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.995 -6.291 -6.759 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.621 -4.833 -7.657 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.187 -4.956 -10.113 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.827 -8.478 -7.802 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.235 -6.316 -11.923 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.880 -9.840 -9.612 1.00 0.00 H new ATOM 0 HH TYR A 13 1.986 -9.866 -11.634 1.00 0.00 H new ATOM 159 N ILE A 14 6.368 -3.388 -6.914 1.00 0.00 N ATOM 160 CA ILE A 14 6.851 -2.497 -5.866 1.00 0.00 C ATOM 161 C ILE A 14 6.441 -1.054 -6.139 1.00 0.00 C ATOM 162 O ILE A 14 6.862 -0.455 -7.129 1.00 0.00 O ATOM 163 CB ILE A 14 8.383 -2.567 -5.729 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.823 -3.993 -5.393 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.864 -1.594 -4.663 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.325 -4.162 -5.325 1.00 0.00 C ATOM 0 H ILE A 14 6.210 -2.934 -7.814 1.00 0.00 H new ATOM 0 HA ILE A 14 6.396 -2.831 -4.934 1.00 0.00 H new ATOM 0 HB ILE A 14 8.831 -2.284 -6.681 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.389 -4.282 -4.436 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.422 -4.675 -6.143 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.949 -1.655 -4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.578 -0.579 -4.941 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.410 -1.849 -3.706 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.564 -5.197 -5.083 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.764 -3.904 -6.289 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.730 -3.506 -4.555 1.00 0.00 H new ATOM 178 N CYS A 15 5.617 -0.501 -5.255 1.00 0.00 N ATOM 179 CA CYS A 15 5.151 0.872 -5.399 1.00 0.00 C ATOM 180 C CYS A 15 6.318 1.853 -5.334 1.00 0.00 C ATOM 181 O CYS A 15 6.931 2.035 -4.283 1.00 0.00 O ATOM 182 CB CYS A 15 4.131 1.203 -4.307 1.00 0.00 C ATOM 183 SG CYS A 15 3.029 2.595 -4.717 1.00 0.00 S ATOM 0 H CYS A 15 5.258 -0.984 -4.431 1.00 0.00 H new ATOM 0 HA CYS A 15 4.674 0.967 -6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.525 0.319 -4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.664 1.435 -3.385 1.00 0.00 H new ATOM 188 N ASN A 16 6.618 2.482 -6.466 1.00 0.00 N ATOM 189 CA ASN A 16 7.712 3.444 -6.538 1.00 0.00 C ATOM 190 C ASN A 16 7.320 4.764 -5.881 1.00 0.00 C ATOM 191 O ASN A 16 8.156 5.448 -5.293 1.00 0.00 O ATOM 192 CB ASN A 16 8.111 3.686 -7.995 1.00 0.00 C ATOM 193 CG ASN A 16 9.525 4.217 -8.127 1.00 0.00 C ATOM 194 OD1 ASN A 16 9.895 5.196 -7.479 1.00 0.00 O ATOM 195 ND2 ASN A 16 10.323 3.572 -8.970 1.00 0.00 N ATOM 0 H ASN A 16 6.120 2.343 -7.345 1.00 0.00 H new ATOM 0 HA ASN A 16 8.564 3.029 -5.999 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.023 2.754 -8.553 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.416 4.394 -8.446 1.00 0.00 H new ATOM 0 HD21 ASN A 16 11.285 3.884 -9.101 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.974 2.765 -9.487 1.00 0.00 H new ATOM 202 N GLU A 17 6.041 5.114 -5.985 1.00 0.00 N ATOM 203 CA GLU A 17 5.539 6.352 -5.401 1.00 0.00 C ATOM 204 C GLU A 17 5.955 6.471 -3.937 1.00 0.00 C ATOM 205 O GLU A 17 6.561 7.463 -3.531 1.00 0.00 O ATOM 206 CB GLU A 17 4.014 6.414 -5.515 1.00 0.00 C ATOM 207 CG GLU A 17 3.510 6.386 -6.949 1.00 0.00 C ATOM 208 CD GLU A 17 2.037 6.039 -7.042 1.00 0.00 C ATOM 209 OE1 GLU A 17 1.662 4.924 -6.625 1.00 0.00 O ATOM 210 OE2 GLU A 17 1.259 6.885 -7.533 1.00 0.00 O ATOM 0 H GLU A 17 5.335 4.558 -6.468 1.00 0.00 H new ATOM 0 HA GLU A 17 5.972 7.186 -5.953 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.583 5.574 -4.971 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.658 7.324 -5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.680 7.359 -7.409 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.088 5.659 -7.519 1.00 0.00 H new ATOM 217 N CYS A 18 5.625 5.453 -3.150 1.00 0.00 N ATOM 218 CA CYS A 18 5.963 5.442 -1.732 1.00 0.00 C ATOM 219 C CYS A 18 7.175 4.553 -1.468 1.00 0.00 C ATOM 220 O CYS A 18 8.092 4.936 -0.743 1.00 0.00 O ATOM 221 CB CYS A 18 4.770 4.955 -0.906 1.00 0.00 C ATOM 222 SG CYS A 18 4.260 3.245 -1.273 1.00 0.00 S ATOM 0 H CYS A 18 5.124 4.625 -3.470 1.00 0.00 H new ATOM 0 HA CYS A 18 6.211 6.461 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.020 5.029 0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.925 5.620 -1.081 1.00 0.00 H new ATOM 227 N GLY A 19 7.171 3.364 -2.062 1.00 0.00 N ATOM 228 CA GLY A 19 8.274 2.439 -1.880 1.00 0.00 C ATOM 229 C GLY A 19 7.837 1.131 -1.251 1.00 0.00 C ATOM 230 O GLY A 19 8.615 0.476 -0.558 1.00 0.00 O ATOM 0 H GLY A 19 6.423 3.025 -2.667 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.738 2.237 -2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.034 2.904 -1.252 1.00 0.00 H new ATOM 234 N LYS A 20 6.587 0.750 -1.492 1.00 0.00 N ATOM 235 CA LYS A 20 6.046 -0.489 -0.945 1.00 0.00 C ATOM 236 C LYS A 20 6.309 -1.660 -1.886 1.00 0.00 C ATOM 237 O LYS A 20 6.628 -1.467 -3.059 1.00 0.00 O ATOM 238 CB LYS A 20 4.542 -0.347 -0.698 1.00 0.00 C ATOM 239 CG LYS A 20 4.032 -1.196 0.454 1.00 0.00 C ATOM 240 CD LYS A 20 2.751 -0.628 1.040 1.00 0.00 C ATOM 241 CE LYS A 20 2.129 -1.581 2.049 1.00 0.00 C ATOM 242 NZ LYS A 20 0.686 -1.290 2.271 1.00 0.00 N ATOM 0 H LYS A 20 5.929 1.281 -2.063 1.00 0.00 H new ATOM 0 HA LYS A 20 6.547 -0.688 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.313 0.699 -0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.006 -0.622 -1.606 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.854 -2.214 0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.795 -1.253 1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.962 0.327 1.522 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.039 -0.430 0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.243 -2.607 1.698 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.664 -1.507 2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.299 -1.961 2.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.579 -0.320 2.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.170 -1.385 1.373 1.00 0.00 H new ATOM 256 N SER A 21 6.172 -2.875 -1.364 1.00 0.00 N ATOM 257 CA SER A 21 6.397 -4.078 -2.158 1.00 0.00 C ATOM 258 C SER A 21 5.197 -5.017 -2.073 1.00 0.00 C ATOM 259 O SER A 21 4.729 -5.347 -0.984 1.00 0.00 O ATOM 260 CB SER A 21 7.659 -4.800 -1.681 1.00 0.00 C ATOM 261 OG SER A 21 8.692 -3.877 -1.383 1.00 0.00 O ATOM 0 H SER A 21 5.906 -3.052 -0.395 1.00 0.00 H new ATOM 0 HA SER A 21 6.529 -3.779 -3.198 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.430 -5.393 -0.795 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.998 -5.494 -2.450 1.00 0.00 H new ATOM 0 HG SER A 21 9.487 -4.363 -1.079 1.00 0.00 H new ATOM 267 N PHE A 22 4.705 -5.442 -3.232 1.00 0.00 N ATOM 268 CA PHE A 22 3.559 -6.343 -3.290 1.00 0.00 C ATOM 269 C PHE A 22 3.884 -7.583 -4.117 1.00 0.00 C ATOM 270 O PHE A 22 5.018 -7.766 -4.562 1.00 0.00 O ATOM 271 CB PHE A 22 2.348 -5.622 -3.886 1.00 0.00 C ATOM 272 CG PHE A 22 1.860 -4.476 -3.047 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.931 -4.684 -2.039 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.330 -3.191 -3.265 1.00 0.00 C ATOM 275 CE1 PHE A 22 0.480 -3.631 -1.266 1.00 0.00 C ATOM 276 CE2 PHE A 22 1.883 -2.134 -2.494 1.00 0.00 C ATOM 277 CZ PHE A 22 0.957 -2.355 -1.493 1.00 0.00 C ATOM 0 H PHE A 22 5.081 -5.178 -4.143 1.00 0.00 H new ATOM 0 HA PHE A 22 3.323 -6.657 -2.273 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.608 -5.251 -4.878 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.537 -6.338 -4.016 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.556 -5.680 -1.856 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.054 -3.013 -4.046 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.245 -3.806 -0.485 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.257 -1.137 -2.674 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.607 -1.531 -0.889 1.00 0.00 H new ATOM 287 N ILE A 23 2.882 -8.432 -4.318 1.00 0.00 N ATOM 288 CA ILE A 23 3.061 -9.655 -5.092 1.00 0.00 C ATOM 289 C ILE A 23 2.061 -9.729 -6.241 1.00 0.00 C ATOM 290 O ILE A 23 2.404 -10.140 -7.349 1.00 0.00 O ATOM 291 CB ILE A 23 2.905 -10.907 -4.209 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.551 -10.891 -3.496 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.040 -10.987 -3.199 1.00 0.00 C ATOM 294 CD1 ILE A 23 0.442 -11.543 -4.292 1.00 0.00 C ATOM 0 H ILE A 23 1.938 -8.296 -3.956 1.00 0.00 H new ATOM 0 HA ILE A 23 4.073 -9.629 -5.495 1.00 0.00 H new ATOM 0 HB ILE A 23 2.948 -11.790 -4.846 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.648 -11.401 -2.538 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.275 -9.859 -3.281 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.916 -11.877 -2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.993 -11.040 -3.726 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.025 -10.101 -2.564 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.488 -11.495 -3.726 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.318 -11.019 -5.240 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.697 -12.585 -4.485 1.00 0.00 H new ATOM 306 N GLN A 24 0.823 -9.328 -5.968 1.00 0.00 N ATOM 307 CA GLN A 24 -0.226 -9.348 -6.980 1.00 0.00 C ATOM 308 C GLN A 24 -0.386 -7.976 -7.626 1.00 0.00 C ATOM 309 O GLN A 24 -0.538 -6.967 -6.937 1.00 0.00 O ATOM 310 CB GLN A 24 -1.553 -9.792 -6.360 1.00 0.00 C ATOM 311 CG GLN A 24 -1.773 -11.295 -6.405 1.00 0.00 C ATOM 312 CD GLN A 24 -2.442 -11.750 -7.686 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.919 -10.933 -8.475 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.482 -13.059 -7.901 1.00 0.00 N ATOM 0 H GLN A 24 0.523 -8.986 -5.055 1.00 0.00 H new ATOM 0 HA GLN A 24 0.063 -10.061 -7.753 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.589 -9.459 -5.323 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.372 -9.298 -6.882 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.814 -11.802 -6.301 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.385 -11.594 -5.554 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.074 -13.700 -7.221 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.920 -13.424 -8.747 1.00 0.00 H new ATOM 323 N LYS A 25 -0.352 -7.945 -8.954 1.00 0.00 N ATOM 324 CA LYS A 25 -0.494 -6.698 -9.695 1.00 0.00 C ATOM 325 C LYS A 25 -1.705 -5.910 -9.206 1.00 0.00 C ATOM 326 O LYS A 25 -1.808 -4.705 -9.436 1.00 0.00 O ATOM 327 CB LYS A 25 -0.627 -6.982 -11.193 1.00 0.00 C ATOM 328 CG LYS A 25 -1.992 -7.516 -11.591 1.00 0.00 C ATOM 329 CD LYS A 25 -2.033 -9.034 -11.543 1.00 0.00 C ATOM 330 CE LYS A 25 -1.252 -9.649 -12.695 1.00 0.00 C ATOM 331 NZ LYS A 25 -2.059 -9.703 -13.946 1.00 0.00 N ATOM 0 H LYS A 25 -0.227 -8.771 -9.540 1.00 0.00 H new ATOM 0 HA LYS A 25 0.401 -6.099 -9.524 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.429 -6.065 -11.747 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.136 -7.703 -11.487 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.752 -7.109 -10.923 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.237 -7.176 -12.597 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.620 -9.381 -10.596 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.068 -9.373 -11.582 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.347 -9.068 -12.871 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.936 -10.656 -12.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.492 -10.128 -14.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.910 -10.279 -13.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.339 -8.740 -14.220 1.00 0.00 H new ATOM 345 N SER A 26 -2.620 -6.598 -8.530 1.00 0.00 N ATOM 346 CA SER A 26 -3.825 -5.963 -8.011 1.00 0.00 C ATOM 347 C SER A 26 -3.547 -5.279 -6.676 1.00 0.00 C ATOM 348 O SER A 26 -3.914 -4.122 -6.469 1.00 0.00 O ATOM 349 CB SER A 26 -4.941 -6.996 -7.846 1.00 0.00 C ATOM 350 OG SER A 26 -5.195 -7.672 -9.065 1.00 0.00 O ATOM 0 H SER A 26 -2.549 -7.596 -8.329 1.00 0.00 H new ATOM 0 HA SER A 26 -4.144 -5.206 -8.727 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.662 -7.717 -7.078 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.850 -6.502 -7.504 1.00 0.00 H new ATOM 0 HG SER A 26 -5.911 -8.328 -8.932 1.00 0.00 H new ATOM 356 N HIS A 27 -2.896 -6.004 -5.772 1.00 0.00 N ATOM 357 CA HIS A 27 -2.568 -5.469 -4.455 1.00 0.00 C ATOM 358 C HIS A 27 -1.907 -4.099 -4.575 1.00 0.00 C ATOM 359 O HIS A 27 -2.222 -3.178 -3.820 1.00 0.00 O ATOM 360 CB HIS A 27 -1.644 -6.430 -3.707 1.00 0.00 C ATOM 361 CG HIS A 27 -2.366 -7.564 -3.047 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.836 -8.287 -1.999 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.586 -8.098 -3.291 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.698 -9.217 -1.628 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.768 -9.124 -2.396 1.00 0.00 N ATOM 0 H HIS A 27 -2.585 -6.963 -5.927 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.496 -5.358 -3.893 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.911 -6.834 -4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.090 -5.874 -2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.286 -7.777 -4.048 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.552 -9.932 -0.832 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.595 -9.718 -2.335 1.00 0.00 H new ATOM 373 N LEU A 28 -0.990 -3.972 -5.528 1.00 0.00 N ATOM 374 CA LEU A 28 -0.283 -2.714 -5.746 1.00 0.00 C ATOM 375 C LEU A 28 -1.185 -1.696 -6.437 1.00 0.00 C ATOM 376 O LEU A 28 -1.483 -0.639 -5.883 1.00 0.00 O ATOM 377 CB LEU A 28 0.973 -2.951 -6.585 1.00 0.00 C ATOM 378 CG LEU A 28 1.676 -1.699 -7.110 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.522 -1.064 -6.017 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.533 -2.036 -8.321 1.00 0.00 C ATOM 0 H LEU A 28 -0.719 -4.724 -6.162 1.00 0.00 H new ATOM 0 HA LEU A 28 0.007 -2.315 -4.774 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.685 -3.518 -5.985 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.704 -3.576 -7.436 1.00 0.00 H new ATOM 0 HG LEU A 28 0.916 -0.981 -7.417 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.015 -0.174 -6.409 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.884 -0.786 -5.178 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.275 -1.776 -5.679 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.026 -1.133 -8.681 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.286 -2.773 -8.040 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.902 -2.445 -9.111 1.00 0.00 H new ATOM 392 N ASN A 29 -1.619 -2.024 -7.650 1.00 0.00 N ATOM 393 CA ASN A 29 -2.488 -1.139 -8.416 1.00 0.00 C ATOM 394 C ASN A 29 -3.536 -0.492 -7.515 1.00 0.00 C ATOM 395 O ASN A 29 -3.861 0.685 -7.671 1.00 0.00 O ATOM 396 CB ASN A 29 -3.177 -1.915 -9.541 1.00 0.00 C ATOM 397 CG ASN A 29 -4.301 -1.126 -10.183 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.122 0.029 -10.570 1.00 0.00 O ATOM 399 ND2 ASN A 29 -5.469 -1.747 -10.300 1.00 0.00 N ATOM 0 H ASN A 29 -1.383 -2.896 -8.123 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.871 -0.352 -8.850 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.441 -2.178 -10.301 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.573 -2.850 -9.144 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.262 -1.266 -10.724 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.573 -2.705 -9.966 1.00 0.00 H new ATOM 406 N ARG A 30 -4.058 -1.268 -6.572 1.00 0.00 N ATOM 407 CA ARG A 30 -5.069 -0.771 -5.646 1.00 0.00 C ATOM 408 C ARG A 30 -4.437 0.116 -4.577 1.00 0.00 C ATOM 409 O ARG A 30 -4.856 1.256 -4.375 1.00 0.00 O ATOM 410 CB ARG A 30 -5.805 -1.938 -4.986 1.00 0.00 C ATOM 411 CG ARG A 30 -6.839 -2.594 -5.886 1.00 0.00 C ATOM 412 CD ARG A 30 -7.387 -3.870 -5.268 1.00 0.00 C ATOM 413 NE ARG A 30 -7.913 -4.786 -6.277 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.117 -4.664 -6.824 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.916 -3.669 -6.461 1.00 0.00 N ATOM 416 NH2 ARG A 30 -9.525 -5.537 -7.736 1.00 0.00 N ATOM 0 H ARG A 30 -3.798 -2.244 -6.428 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.784 -0.175 -6.213 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.077 -2.688 -4.677 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.297 -1.581 -4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.657 -1.897 -6.070 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.390 -2.821 -6.853 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.598 -4.367 -4.704 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.176 -3.619 -4.559 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.323 -5.562 -6.578 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.606 -2.996 -5.760 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.840 -3.577 -6.883 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.914 -6.303 -8.018 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.450 -5.442 -8.155 1.00 0.00 H new ATOM 430 N HIS A 31 -3.428 -0.416 -3.894 1.00 0.00 N ATOM 431 CA HIS A 31 -2.739 0.328 -2.846 1.00 0.00 C ATOM 432 C HIS A 31 -2.375 1.730 -3.324 1.00 0.00 C ATOM 433 O HIS A 31 -2.679 2.721 -2.660 1.00 0.00 O ATOM 434 CB HIS A 31 -1.478 -0.418 -2.408 1.00 0.00 C ATOM 435 CG HIS A 31 -0.408 0.480 -1.867 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.153 0.619 -0.519 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.474 1.287 -2.500 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.840 1.473 -0.347 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.239 1.893 -1.534 1.00 0.00 N ATOM 0 H HIS A 31 -3.070 -1.359 -4.048 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.414 0.418 -1.995 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.745 -1.151 -1.646 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.080 -0.972 -3.258 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.653 0.138 0.228 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.560 1.428 -3.567 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.255 1.776 0.603 1.00 0.00 H new ATOM 447 N ARG A 32 -1.721 1.805 -4.478 1.00 0.00 N ATOM 448 CA ARG A 32 -1.314 3.086 -5.044 1.00 0.00 C ATOM 449 C ARG A 32 -2.432 4.116 -4.918 1.00 0.00 C ATOM 450 O ARG A 32 -2.178 5.320 -4.864 1.00 0.00 O ATOM 451 CB ARG A 32 -0.924 2.918 -6.513 1.00 0.00 C ATOM 452 CG ARG A 32 0.333 2.089 -6.719 1.00 0.00 C ATOM 453 CD ARG A 32 0.356 1.444 -8.096 1.00 0.00 C ATOM 454 NE ARG A 32 1.715 1.136 -8.534 1.00 0.00 N ATOM 455 CZ ARG A 32 2.524 2.026 -9.097 1.00 0.00 C ATOM 456 NH1 ARG A 32 2.114 3.272 -9.290 1.00 0.00 N ATOM 457 NH2 ARG A 32 3.747 1.670 -9.469 1.00 0.00 N ATOM 0 H ARG A 32 -1.461 0.994 -5.040 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.450 3.443 -4.484 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.750 2.449 -7.048 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.776 3.903 -6.956 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.212 2.723 -6.598 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.390 1.316 -5.953 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.235 0.528 -8.077 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.115 2.112 -8.817 1.00 0.00 H new ATOM 0 HE ARG A 32 2.061 0.186 -8.400 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.175 3.550 -9.006 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.738 3.953 -9.723 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.066 0.712 -9.323 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.368 2.354 -9.901 1.00 0.00 H new ATOM 471 N ARG A 33 -3.670 3.635 -4.872 1.00 0.00 N ATOM 472 CA ARG A 33 -4.828 4.514 -4.754 1.00 0.00 C ATOM 473 C ARG A 33 -4.641 5.509 -3.612 1.00 0.00 C ATOM 474 O ARG A 33 -4.990 6.683 -3.736 1.00 0.00 O ATOM 475 CB ARG A 33 -6.098 3.692 -4.527 1.00 0.00 C ATOM 476 CG ARG A 33 -6.223 3.142 -3.115 1.00 0.00 C ATOM 477 CD ARG A 33 -7.281 2.053 -3.033 1.00 0.00 C ATOM 478 NE ARG A 33 -7.407 1.514 -1.682 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.037 2.142 -0.695 1.00 0.00 C ATOM 480 NH1 ARG A 33 -8.595 3.326 -0.909 1.00 0.00 N ATOM 481 NH2 ARG A 33 -8.110 1.586 0.507 1.00 0.00 N ATOM 0 H ARG A 33 -3.897 2.642 -4.915 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.926 5.071 -5.686 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.967 4.314 -4.744 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.115 2.862 -5.234 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.262 2.742 -2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.478 3.950 -2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.242 2.456 -3.354 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.027 1.248 -3.722 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.988 0.605 -1.485 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.541 3.756 -1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.078 3.807 -0.150 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.682 0.675 0.674 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.594 2.069 1.264 1.00 0.00 H new ATOM 495 N ILE A 34 -4.090 5.030 -2.502 1.00 0.00 N ATOM 496 CA ILE A 34 -3.857 5.877 -1.339 1.00 0.00 C ATOM 497 C ILE A 34 -3.266 7.222 -1.748 1.00 0.00 C ATOM 498 O ILE A 34 -3.565 8.253 -1.144 1.00 0.00 O ATOM 499 CB ILE A 34 -2.912 5.200 -0.329 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.509 5.064 -0.923 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.457 3.837 0.074 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.470 4.611 0.079 1.00 0.00 C ATOM 0 H ILE A 34 -3.797 4.060 -2.384 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.826 6.037 -0.866 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.850 5.823 0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.540 4.353 -1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.205 6.024 -1.340 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.778 3.370 0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.439 3.959 0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.545 3.205 -0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.500 4.536 -0.412 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.410 5.333 0.893 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.750 3.636 0.478 1.00 0.00 H new ATOM 514 N HIS A 35 -2.427 7.205 -2.779 1.00 0.00 N ATOM 515 CA HIS A 35 -1.796 8.424 -3.271 1.00 0.00 C ATOM 516 C HIS A 35 -2.725 9.171 -4.223 1.00 0.00 C ATOM 517 O HIS A 35 -3.082 10.324 -3.982 1.00 0.00 O ATOM 518 CB HIS A 35 -0.481 8.092 -3.978 1.00 0.00 C ATOM 519 CG HIS A 35 0.331 7.048 -3.275 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.733 7.167 -1.961 1.00 0.00 N ATOM 521 CD2 HIS A 35 0.814 5.861 -3.709 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.430 6.098 -1.619 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.493 5.290 -2.661 1.00 0.00 N ATOM 0 H HIS A 35 -2.169 6.361 -3.290 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.588 9.067 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.698 7.751 -4.990 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.113 9.002 -4.069 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.525 7.956 -1.349 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.689 5.441 -4.696 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.873 5.916 -0.651 1.00 0.00 H new ATOM 531 N THR A 36 -3.112 8.506 -5.308 1.00 0.00 N ATOM 532 CA THR A 36 -3.998 9.107 -6.297 1.00 0.00 C ATOM 533 C THR A 36 -5.459 8.804 -5.983 1.00 0.00 C ATOM 534 O THR A 36 -5.907 7.666 -6.107 1.00 0.00 O ATOM 535 CB THR A 36 -3.675 8.606 -7.717 1.00 0.00 C ATOM 536 OG1 THR A 36 -4.529 9.249 -8.670 1.00 0.00 O ATOM 537 CG2 THR A 36 -3.848 7.097 -7.812 1.00 0.00 C ATOM 0 H THR A 36 -2.825 7.551 -5.524 1.00 0.00 H new ATOM 0 HA THR A 36 -3.836 10.184 -6.254 1.00 0.00 H new ATOM 0 HB THR A 36 -2.636 8.851 -7.936 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.316 8.926 -9.570 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.614 6.767 -8.824 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.176 6.609 -7.107 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.878 6.833 -7.573 1.00 0.00 H new ATOM 545 N GLY A 37 -6.197 9.833 -5.577 1.00 0.00 N ATOM 546 CA GLY A 37 -7.600 9.655 -5.252 1.00 0.00 C ATOM 547 C GLY A 37 -8.518 10.223 -6.317 1.00 0.00 C ATOM 548 O GLY A 37 -8.377 9.907 -7.498 1.00 0.00 O ATOM 0 H GLY A 37 -5.849 10.785 -5.468 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.809 8.593 -5.126 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.813 10.137 -4.298 1.00 0.00 H new ATOM 552 N GLU A 38 -9.460 11.062 -5.898 1.00 0.00 N ATOM 553 CA GLU A 38 -10.406 11.672 -6.826 1.00 0.00 C ATOM 554 C GLU A 38 -10.311 13.194 -6.777 1.00 0.00 C ATOM 555 O GLU A 38 -11.326 13.891 -6.770 1.00 0.00 O ATOM 556 CB GLU A 38 -11.833 11.228 -6.499 1.00 0.00 C ATOM 557 CG GLU A 38 -12.750 11.188 -7.710 1.00 0.00 C ATOM 558 CD GLU A 38 -14.187 10.873 -7.344 1.00 0.00 C ATOM 559 OE1 GLU A 38 -14.489 9.688 -7.092 1.00 0.00 O ATOM 560 OE2 GLU A 38 -15.010 11.812 -7.308 1.00 0.00 O ATOM 0 H GLU A 38 -9.589 11.335 -4.924 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.152 11.342 -7.833 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -11.801 10.238 -6.045 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -12.254 11.906 -5.757 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -12.712 12.150 -8.222 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -12.385 10.439 -8.412 1.00 0.00 H new ATOM 567 N LYS A 39 -9.084 13.704 -6.742 1.00 0.00 N ATOM 568 CA LYS A 39 -8.854 15.143 -6.694 1.00 0.00 C ATOM 569 C LYS A 39 -9.267 15.804 -8.005 1.00 0.00 C ATOM 570 O LYS A 39 -8.900 15.361 -9.094 1.00 0.00 O ATOM 571 CB LYS A 39 -7.380 15.435 -6.406 1.00 0.00 C ATOM 572 CG LYS A 39 -7.152 16.745 -5.673 1.00 0.00 C ATOM 573 CD LYS A 39 -7.583 16.654 -4.219 1.00 0.00 C ATOM 574 CE LYS A 39 -7.475 18.000 -3.520 1.00 0.00 C ATOM 575 NZ LYS A 39 -6.108 18.238 -2.981 1.00 0.00 N ATOM 0 H LYS A 39 -8.233 13.141 -6.746 1.00 0.00 H new ATOM 0 HA LYS A 39 -9.464 15.557 -5.891 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.966 14.620 -5.813 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.831 15.455 -7.348 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.097 17.012 -5.724 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.707 17.541 -6.169 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.611 16.296 -4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.963 15.923 -3.700 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.732 18.794 -4.221 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.199 18.046 -2.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.076 19.166 -2.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.872 17.494 -2.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.420 18.220 -3.760 1.00 0.00 H new ATOM 589 N PRO A 40 -10.047 16.890 -7.902 1.00 0.00 N ATOM 590 CA PRO A 40 -10.525 17.636 -9.070 1.00 0.00 C ATOM 591 C PRO A 40 -9.402 18.389 -9.775 1.00 0.00 C ATOM 592 O PRO A 40 -9.607 18.975 -10.838 1.00 0.00 O ATOM 593 CB PRO A 40 -11.536 18.618 -8.474 1.00 0.00 C ATOM 594 CG PRO A 40 -11.105 18.794 -7.059 1.00 0.00 C ATOM 595 CD PRO A 40 -10.523 17.473 -6.636 1.00 0.00 C ATOM 0 HA PRO A 40 -10.947 16.978 -9.830 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -11.530 19.567 -9.011 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -12.551 18.225 -8.533 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.367 19.591 -6.972 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -11.948 19.070 -6.426 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -9.710 17.602 -5.922 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -11.270 16.839 -6.157 1.00 0.00 H new ATOM 603 N SER A 41 -8.215 18.370 -9.176 1.00 0.00 N ATOM 604 CA SER A 41 -7.061 19.054 -9.746 1.00 0.00 C ATOM 605 C SER A 41 -6.810 18.596 -11.180 1.00 0.00 C ATOM 606 O SER A 41 -7.027 19.347 -12.130 1.00 0.00 O ATOM 607 CB SER A 41 -5.817 18.798 -8.893 1.00 0.00 C ATOM 608 OG SER A 41 -5.468 17.425 -8.899 1.00 0.00 O ATOM 0 H SER A 41 -8.028 17.888 -8.297 1.00 0.00 H new ATOM 0 HA SER A 41 -7.273 20.123 -9.756 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.984 19.390 -9.273 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.000 19.125 -7.870 1.00 0.00 H new ATOM 0 HG SER A 41 -4.669 17.288 -8.348 1.00 0.00 H new ATOM 614 N GLY A 42 -6.352 17.357 -11.327 1.00 0.00 N ATOM 615 CA GLY A 42 -6.079 16.819 -12.647 1.00 0.00 C ATOM 616 C GLY A 42 -4.600 16.582 -12.882 1.00 0.00 C ATOM 617 O GLY A 42 -3.745 17.317 -12.388 1.00 0.00 O ATOM 0 H GLY A 42 -6.165 16.716 -10.556 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.619 15.880 -12.772 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.458 17.508 -13.402 1.00 0.00 H new ATOM 621 N PRO A 43 -4.281 15.531 -13.652 1.00 0.00 N ATOM 622 CA PRO A 43 -2.895 15.173 -13.968 1.00 0.00 C ATOM 623 C PRO A 43 -2.234 16.182 -14.901 1.00 0.00 C ATOM 624 O PRO A 43 -1.051 16.065 -15.220 1.00 0.00 O ATOM 625 CB PRO A 43 -3.028 13.814 -14.659 1.00 0.00 C ATOM 626 CG PRO A 43 -4.405 13.811 -15.227 1.00 0.00 C ATOM 627 CD PRO A 43 -5.248 14.611 -14.274 1.00 0.00 C ATOM 0 HA PRO A 43 -2.266 15.154 -13.078 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.277 13.692 -15.440 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.889 12.995 -13.953 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.417 14.253 -16.224 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.785 12.794 -15.324 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.039 15.151 -14.794 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.731 13.974 -13.533 1.00 0.00 H new ATOM 635 N SER A 44 -3.006 17.174 -15.335 1.00 0.00 N ATOM 636 CA SER A 44 -2.496 18.202 -16.235 1.00 0.00 C ATOM 637 C SER A 44 -1.035 18.516 -15.927 1.00 0.00 C ATOM 638 O SER A 44 -0.729 19.223 -14.966 1.00 0.00 O ATOM 639 CB SER A 44 -3.338 19.473 -16.120 1.00 0.00 C ATOM 640 OG SER A 44 -3.182 20.076 -14.847 1.00 0.00 O ATOM 0 H SER A 44 -3.987 17.287 -15.078 1.00 0.00 H new ATOM 0 HA SER A 44 -2.561 17.823 -17.255 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.045 20.178 -16.898 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.388 19.233 -16.286 1.00 0.00 H new ATOM 0 HG SER A 44 -2.242 20.024 -14.573 1.00 0.00 H new ATOM 646 N SER A 45 -0.136 17.986 -16.750 1.00 0.00 N ATOM 647 CA SER A 45 1.294 18.206 -16.566 1.00 0.00 C ATOM 648 C SER A 45 1.774 19.388 -17.403 1.00 0.00 C ATOM 649 O SER A 45 1.958 19.271 -18.614 1.00 0.00 O ATOM 650 CB SER A 45 2.078 16.948 -16.941 1.00 0.00 C ATOM 651 OG SER A 45 3.473 17.160 -16.816 1.00 0.00 O ATOM 0 H SER A 45 -0.373 17.401 -17.551 1.00 0.00 H new ATOM 0 HA SER A 45 1.469 18.433 -15.514 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.774 16.121 -16.299 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.841 16.660 -17.965 1.00 0.00 H new ATOM 0 HG SER A 45 3.952 16.340 -17.060 1.00 0.00 H new ATOM 657 N GLY A 46 1.976 20.527 -16.747 1.00 0.00 N ATOM 658 CA GLY A 46 2.433 21.714 -17.446 1.00 0.00 C ATOM 659 C GLY A 46 1.289 22.615 -17.866 1.00 0.00 C ATOM 660 O GLY A 46 0.539 23.072 -17.005 1.00 0.00 O ATOM 0 H GLY A 46 1.831 20.649 -15.745 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.113 22.272 -16.802 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.000 21.417 -18.328 1.00 0.00 H new TER 664 GLY A 46 HETATM 665 ZN ZN A 201 2.289 3.358 -2.596 1.00 0.00 ZN